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	hartrees
Energy at 0K	-304.274444
Energy at 298.15K	-304.280152
HF Energy	-304.274444
Nuclear repulsion energy	180.342144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3800	3641	80.94
2	A'	3763	3606	83.59
3	A'	3044	2917	32.16
4	A'	1834	1757	305.73
5	A'	1479	1417	0.06
6	A'	1468	1407	16.88
7	A'	1361	1304	139.34
8	A'	1287	1234	31.10
9	A'	1195	1145	113.99
10	A'	1145	1098	233.07
11	A'	879	842	36.75
12	A'	652	625	16.35
13	A'	475	455	27.81
14	A'	278	266	9.68
15	A"	3080	2951	11.07
16	A"	1247	1195	0.07
17	A"	1032	989	2.25
18	A"	656	628	116.08
19	A"	516	495	6.37
20	A"	360	345	76.94
21	A"	103	99	8.63

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	-0.860	0.000
C2	0.000	0.519	0.000
O3	-0.920	1.493	0.000
O4	1.193	0.720	0.000
O5	0.393	-1.841	0.000
H6	-1.250	-0.953	0.886
H7	-1.250	-0.953	-0.886
H8	1.240	-1.371	0.000
H9	-0.445	2.337	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5050	2.3745	2.3915	1.3973	1.1017	1.1017	1.9117	3.2004
C2	1.5050		1.3400	1.2094	2.3922	2.1251	2.1251	2.2604	1.8712
O3	2.3745	1.3400		2.2497	3.5831	2.6228	2.6228	3.5873	0.9677
O4	2.3915	1.2094	2.2497		2.6828	3.0907	3.0907	2.0919	2.3012
O5	1.3973	2.3922	3.5831	2.6828		2.0671	2.0671	0.9682	4.2604
H6	1.1017	2.1251	2.6228	3.0907	2.0671		1.7727	2.6757	3.5007
H7	1.1017	2.1251	2.6228	3.0907	2.0671	1.7727		2.6757	3.5007
H8	1.9117	2.2604	3.5873	2.0919	0.9682	2.6757	2.6757		4.0726
H9	3.2004	1.8712	0.9677	2.3012	4.2604	3.5007	3.5007	4.0726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	113.029	C1	C2	O4	123.175
C1	O5	H8	106.419	C2	C1	O5	110.970
C2	C1	H6	108.230	C2	C1	H7	108.230
C2	O3	H9	107.256	O3	C2	O4	123.796
O5	C1	H6	111.067	O5	C1	H7	111.067
H6	C1	H7	107.129

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.828
2	C	0.600
3	O	-0.464
4	O	-0.569
5	O	-0.536
6	H	-0.091
7	H	-0.091
8	H	0.151
9	H	0.173

	x	y	z	Total
	-1.433	1.860	0.000	2.348
CHELPG
AIM
ESP

	x	y	z
x	6.229	-0.121	0.000
y	-0.121	6.437	0.000
z	0.000	0.000	4.281

<r²>	110.707
(<r²>)^1/2	10.522

All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)